ChemSpider 2D Image | 2-Biphenylolate | C12H9O

2-Biphenylolate

  • Molecular FormulaC12H9O
  • Average mass169.200 Da
  • Monoisotopic mass169.065887 Da
  • ChemSpider ID3354024

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,1'-Biphenyl]-2-ol, ion(1-) [ACD/Index Name]
2-Biphenylolat [German] [ACD/IUPAC Name]
2-Biphenylolate [ACD/IUPAC Name]
2-Biphénylolate [French] [ACD/IUPAC Name]
bactrol
D.C.S.
dorvicide a
Dowicide
Dowicide A [Trade name]
dowizid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 623AA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 282.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 123.9±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.67
ACD/KOC (pH 5.5): 1132.32
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.34
ACD/KOC (pH 7.4): 1129.49
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.28
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000706  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  286 deg C
    VP  (exp database):  2.00E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00434 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  535.8
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  700 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.87 mg/L
    Wat Sol (Exper. database match) =  700.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
   Exper Database: 1.05E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.951E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -4.367  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9104
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9014  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.3061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 7.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  7.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  0.000562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3363 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      728.8  hours   (30.37 days)
    Half-Life from Model Lake :       8060  hours   (335.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.59  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.824           9.39         1000       
   Water     24.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.492           3.24e+003    0          
     Persistence Time: 470 hr

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